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	hartrees
Energy at 0K	-271.538367
Energy at 298.15K
HF Energy	-271.245893
Nuclear repulsion energy	238.875144

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3145	3145	39.06
2	A₁	3075	3075	1.96
3	A₁	3051	3051	32.12
4	A₁	1777	1777	100.74
5	A₁	1534	1534	8.58
6	A₁	1497	1497	19.07
7	A₁	1447	1447	12.40
8	A₁	1377	1377	6.16
9	A₁	1131	1131	2.07
10	A₁	1033	1033	2.07
11	A₁	790	790	1.60
12	A₁	410	410	0.56
13	A₁	197	197	0.50
14	A₂	3153	3153	0.00
15	A₂	3069	3069	0.00
16	A₂	1528	1528	0.00
17	A₂	1285	1285	0.00
18	A₂	1021	1021	0.00
19	A₂	723	723	0.00
20	A₂	210	210	0.00
21	A₂	11i	11i	0.00
22	B₁	3153	3153	56.47
23	B₁	3081	3081	24.75
24	B₁	1528	1528	17.09
25	B₁	1331	1331	0.86
26	B₁	1159	1159	0.13
27	B₁	833	833	9.34
28	B₁	468	468	0.04
29	B₁	189	189	0.23
30	B₁	67	67	0.19
31	B₂	3145	3145	16.80
32	B₂	3074	3074	50.09
33	B₂	3042	3042	11.55
34	B₂	1534	1534	12.24
35	B₂	1485	1485	2.79
36	B₂	1446	1446	2.33
37	B₂	1409	1409	36.31
38	B₂	1154	1154	60.98
39	B₂	1027	1027	9.14
40	B₂	978	978	20.05
41	B₂	629	629	3.76
42	B₂	313	313	12.70

Atom	x (Å)	y (Å)	z (Å)
O1	0.000	0.000	1.281
C2	0.000	0.000	0.067
C3	0.000	1.295	-0.735
C4	0.000	-1.295	-0.735
C5	0.000	2.547	0.135
C6	0.000	-2.547	0.135
H7	0.870	1.279	-1.402
H8	-0.870	1.279	-1.402
H9	-0.870	-1.279	-1.402
H10	0.870	-1.279	-1.402
H11	0.000	3.447	-0.483
H12	-0.877	2.573	0.781
H13	0.877	2.573	0.781
H14	0.000	-3.447	-0.483
H15	0.877	-2.573	0.781
H16	-0.877	-2.573	0.781

	O1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16
O1		1.2142	2.3961	2.3961	2.7929	2.7929	3.0970	3.0970	3.0970	3.0970	3.8719	2.7640	2.7640	3.8719	2.7640	2.7640
C2	1.2142		1.5230	1.5230	2.5475	2.5475	2.1332	2.1332	2.1332	2.1332	3.4902	2.8105	2.8105	3.4902	2.8105	2.8105
C3	2.3961	1.5230		2.5897	1.5240	3.9386	1.0964	1.0964	2.7976	2.7976	2.1664	2.1681	2.1681	4.7481	4.2458	4.2458
C4	2.3961	1.5230	2.5897		3.9386	1.5240	2.7976	2.7976	1.0964	1.0964	4.7481	4.2458	4.2458	2.1664	2.1681	2.1681
C5	2.7929	2.5475	1.5240	3.9386		5.0932	2.1735	2.1735	4.2134	4.2134	1.0915	1.0902	1.0902	6.0249	5.2342	5.2342
C6	2.7929	2.5475	3.9386	1.5240	5.0932		4.2134	4.2134	2.1735	2.1735	6.0249	5.2342	5.2342	1.0915	1.0902	1.0902
H7	3.0970	2.1332	1.0964	2.7976	2.1735	4.2134		1.7401	3.0938	2.5580	2.5099	3.0809	2.5374	4.8921	4.4273	4.7597
H8	3.0970	2.1332	1.0964	2.7976	2.1735	4.2134	1.7401		2.5580	3.0938	2.5099	2.5374	3.0809	4.8921	4.7597	4.4273
H9	3.0970	2.1332	2.7976	1.0964	4.2134	2.1735	3.0938	2.5580		1.7401	4.8921	4.4273	4.7597	2.5099	3.0809	2.5374
H10	3.0970	2.1332	2.7976	1.0964	4.2134	2.1735	2.5580	3.0938	1.7401		4.8921	4.7597	4.4273	2.5099	2.5374	3.0809
H11	3.8719	3.4902	2.1664	4.7481	1.0915	6.0249	2.5099	2.5099	4.8921	4.8921		1.7694	1.7694	6.8932	6.2130	6.2130
H12	2.7640	2.8105	2.1681	4.2458	1.0902	5.2342	3.0809	2.5374	4.4273	4.7597	1.7694		1.7548	6.2130	5.4367	5.1457
H13	2.7640	2.8105	2.1681	4.2458	1.0902	5.2342	2.5374	3.0809	4.7597	4.4273	1.7694	1.7548		6.2130	5.1457	5.4367
H14	3.8719	3.4902	4.7481	2.1664	6.0249	1.0915	4.8921	4.8921	2.5099	2.5099	6.8932	6.2130	6.2130		1.7694	1.7694
H15	2.7640	2.8105	4.2458	2.1681	5.2342	1.0902	4.4273	4.7597	3.0809	2.5374	6.2130	5.4367	5.1457	1.7694		1.7548
H16	2.7640	2.8105	4.2458	2.1681	5.2342	1.0902	4.7597	4.4273	2.5374	3.0809	6.2130	5.1457	5.4367	1.7694	1.7548

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	121.768	O1	C2	C4	121.768
C2	C3	C5	113.452	C2	C3	H7	107.938
C2	C3	H8	107.938	C2	C4	C6	113.452
C2	C4	H9	107.938	C2	C4	H10	107.938
C3	C2	C4	116.464	C3	C5	H11	110.765
C3	C5	H12	110.980	C3	C5	H13	110.980
C4	C6	H14	110.765	C4	C6	H15	110.980
C4	C6	H16	110.980	C5	C3	H7	111.032
C5	C3	H8	111.032	C6	C4	H9	111.032
C6	C4	H10	111.032	H7	C3	H8	105.037
H9	C4	H10	105.037	H11	C5	H12	108.397
H11	C5	H13	108.397	H12	C5	H13	107.194
H14	C6	H15	108.397	H14	C6	H16	108.397
H15	C6	H16	107.194

All results from a given calculation for C₅H₁₀O (3-Pentanone)

using model chemistry: B2PLYP/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	O	-0.300
2	C	0.326
3	C	-0.502
4	C	-0.502
5	C	-0.619
6	C	-0.619
7	H	0.227
8	H	0.227
9	H	0.227
10	H	0.227
11	H	0.209
12	H	0.222
13	H	0.222
14	H	0.209
15	H	0.222
16	H	0.222

<r²>	215.813
(<r²>)^1/2	14.691

All results from a given calculation for C5H10O (3-Pentanone)

using model chemistry: B2PLYP/6-311G*

States and conformations

All results from a given calculation for C₅H₁₀O (3-Pentanone)